2-methyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzoyl]piperidine

• ChemBase编号: 666396
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: n1(nnnc1)c1cc(C(=O)N2C(C)CCCC2)cc(c2c(c(c(cc2)OC)OC)OC)c1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(cc(c1)n1cnnn1)C(=O)N1CCCCC1C
• InChI: InChI=1S/C23H27N5O4/c1-15-7-5-6-10-27(15)23(29)17-11-16(12-18(13-17)28-14-24-25-26-28)19-8-9-20(30-2)22(32-4)21(19)31-3/h8-9,11-15H,5-7,10H2,1-4H3
• InChIKey: AZEKLFMDBJDBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzoyl]piperidine
• IUPAC传统名: 2-methyl-1-[3-(1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzoyl]piperidine
• 别名: 2-methyl-1-{[2',3',4'-trimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}piperidine

理论计算性质

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.42
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.7498152
• LogD (pH = 7.4): 2.7498152
• Log P: 2.7498152
• 摩尔折射率: 122.9513 cm^3
• 极化性: 47.313713 Å^3
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7